MMsINC Database Search


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MMsINC code: MMs02147913

Type: Neutral
Formula: C₁₈H₂₃Cl₂N₃O₂S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)NCc2c(N(C)C)cccc2N(C)C)cc1C

InChI:

InChI=1/C18H23Cl2N3O2S/c1-12-9-18(15(20)10-14(12)19)26(24,25)21-11-13-16(22(2)3)7-6-8-17(13)23(4)5/h6-10,21H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.717 kcal/mol

Physical Properties
Molecular Weight: 416.373 g/mol	logS: -4.47463	SlogP: 4.17872	Reactive groups: 0

Topological Properties
Globularity: 0.139303	Sterimol/B1: 3.24657	Sterimol/B2: 4.91135	Sterimol/B3: 5.32766
Sterimol/B4: 5.72623	Sterimol/L: 14.9506

Surface and Volume Properties
Accessible surface: 626.226	Positive charged surface: 383.477	Negative charged surface: 242.749	Volume: 366.375
Hydrophobic surface: 561.383	Hydrophilic surface: 64.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.